(2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate

• ChemBase编号: 207173
• 分子式: C23H24O10
• 平均质量: 460.43066
• 单一同位素质量: 460.13694697
• SMILES: [C@H]1([C@H]([C@H](OC(=O)C)CO[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCC3)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H24O10/c1-11(24)29-19-10-28-23(21(31-13(3)26)20(19)30-12(2)25)32-14-7-8-16-15-5-4-6-17(15)22(27)33-18(16)9-14/h7-9,19-21,23H,4-6,10H2,1-3H3/t19-,20+,21-,23+/m1/s1
• InChIKey: RJBASIZMRLVZKT-SRUXOGRHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)oxan-3-yl acetate

登记号

• PubChem SID: 164263083
• PubChem CID: 16401783

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8412253
• LogD (pH = 7.4): 1.8412253
• Log P: 1.8412253
• 摩尔折射率: 108.6038 cm^3
• 极化性: 43.882362 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds